2-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine

• ChemBase ID: 634262
• Molecular Formular: C21H33N5
• Molecular Mass: 355.52022
• Monoisotopic Mass: 355.27359608
• SMILES: c1(nc(nn1CCCC)CCc1ccccc1)CC1N(CCN(C1)C)C
• Canonical SMILES: CCCCn1nc(nc1CC1CN(C)CCN1C)CCc1ccccc1
• InChI: InChI=1S/C21H33N5/c1-4-5-13-26-21(16-19-17-24(2)14-15-25(19)3)22-20(23-26)12-11-18-9-7-6-8-10-18/h6-10,19H,4-5,11-17H2,1-3H3
• InChIKey: IKEJRZWXMHYHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine
• IUPAC Traditional name: 2-{[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-1,4-dimethylpiperazine
• Synonyms: 2-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4075432
• LogD (pH = 7.4): 3.1781557
• Log P: 3.8519442
• Molar Refractivity: 120.2458 cm^3
• Polarizability: 41.81352 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -3.17
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8